Concepts and applications of chemical fingerprint for hit and lead screening
J Yang, Y Cai, K Zhao, H Xie, X Chen - Drug Discovery Today, 2022 - Elsevier
Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …
Comparing the algorithms and characteristics among different types of fingerprints.• …
CryoREAD: de novo structure modeling for nucleic acids in cryo-EM maps using deep learning
DNA and RNA play fundamental roles in various cellular processes, where their three-
dimensional structures provide information critical to understanding the molecular …
dimensional structures provide information critical to understanding the molecular …
Integrating model simulation tools and cryo‐electron microscopy
JG Beton, T Cragnolini, M Kaleel… - Wiley …, 2023 - Wiley Online Library
The power of computer simulations, including machine‐learning, has become an
inseparable part of scientific analysis of biological data. This has significantly impacted the …
inseparable part of scientific analysis of biological data. This has significantly impacted the …
High-throughput cryo-ET structural pattern mining by unsupervised deep iterative subtomogram clustering
Cryoelectron tomography directly visualizes heterogeneous macromolecular structures in
their native and complex cellular environments. However, existing computer-assisted …
their native and complex cellular environments. However, existing computer-assisted …
Residue-wise local quality estimation for protein models from cryo-EM maps
An increasing number of protein structures are being determined by cryogenic electron
microscopy (cryo-EM). Although the resolution of determined cryo-EM density maps is …
microscopy (cryo-EM). Although the resolution of determined cryo-EM density maps is …
Cryo-EM structures of Escherichia coli Ec86 retron complexes reveal architecture and defence mechanism
First discovered in the 1980s, retrons are bacterial genetic elements consisting of a reverse
transcriptase and a non-coding RNA (ncRNA). Retrons mediate antiphage defence in …
transcriptase and a non-coding RNA (ncRNA). Retrons mediate antiphage defence in …
DiffModeler: large macromolecular structure modeling for cryo-EM maps using a diffusion model
Cryogenic electron microscopy (cryo-EM) has now been widely used for determining
multichain protein complexes. However, modeling a large complex structure, such as those …
multichain protein complexes. However, modeling a large complex structure, such as those …
Unveiling the stochastic nature of human heteropolymer ferritin self‐assembly mechanism
Despite ferritin's critical role in regulating cellular and systemic iron levels, our
understanding of the structure and assembly mechanism of isoferritins, discovered over …
understanding of the structure and assembly mechanism of isoferritins, discovered over …
Hyperspectral image classification with imbalanced data based on semi-supervised learning
Hyperspectral remote sensing image classification has been widely employed for numerous
applications, such as environmental monitoring, agriculture, and mineralogy. During such …
applications, such as environmental monitoring, agriculture, and mineralogy. During such …
A machine learning method to identify umami peptide sequences by using multiplicative LSTM embedded features
Umami peptides enhance the umami taste of food and have good food processing
properties, nutritional value, and numerous potential applications. Wet testing for the …
properties, nutritional value, and numerous potential applications. Wet testing for the …